2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium

C31H56N2O7P+ — CID 164732386

About 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164732386) has the molecular formula C31H56N2O7P+ and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164732386
• Molecular Formula: C31H56N2O7P+
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.38
• IUPAC Name: 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC(=O)CCCOP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C31H55N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(34)32-25-28-38-31(35)24-22-27-39-41(36,37)40-29-26-33(2,3)4/h9-10,12-13,15-16,18-19H,5-8,11,14,17,20-29H2,1-4H3,(H-,32,34,36,37)/p+1/b10-9-,13-12-,16-15-,19-18-
• InChIKey: PWWNEZHORZHAHC-SNPVRQPZSA-O
• XLogP: 6.41
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164732386) is 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC(=O)CCCOP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PWWNEZHORZHAHC-SNPVRQPZSA-O. The full InChI is InChI=1S/C31H55N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(34)32-25-28-38-31(35)24-22-27-39-41(36,37)40-29-26-33(2,3)4/h9-10,12-13,15-16,18-19H,5-8,11,14,17,20-29H2,1-4H3,(H-,32,34,36,37)/p+1/b10-9-,13-12-,16-15-,19-18-.

What are the key properties of 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 599.77 g/mol, XLogP of 6.41, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164732386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).